5-hydroxy-8-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one

C20H24N2O5 — CID 13345218

IUPAC5-hydroxy-8-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCC(C)(Cc1ccc(O)cc1)NCC(O)c1ccc(O)c2c1OCC(=O)N2
InChIInChI=1S/C20H24N2O5/c1-20(2,9-12-3-5-13(23)6-4-12)21-10-16(25)14-7-8-15(24)18-19(14)27-11-17(26)22-18/h3-8,16,21,23-25H,9-11H2,1-2H3,(H,22,26)
InChIKeyRTMYEPMSIONNFA-UHFFFAOYSA-N
MW372.42 g/mol
LogP2.07
Rot. Bonds6

About 5-hydroxy-8-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one

5-hydroxy-8-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 13345218) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is 5-hydroxy-8-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name5-hydroxy-8-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one
PubChem CID13345218
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Name5-hydroxy-8-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCC(C)(Cc1ccc(O)cc1)NCC(O)c1ccc(O)c2c1OCC(=O)N2
InChIInChI=1S/C20H24N2O5/c1-20(2,9-12-3-5-13(23)6-4-12)21-10-16(25)14-7-8-15(24)18-19(14)27-11-17(26)22-18/h3-8,16,21,23-25H,9-11H2,1-2H3,(H,22,26)
InChIKeyRTMYEPMSIONNFA-UHFFFAOYSA-N
XLogP2.07
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-8-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 5-hydroxy-8-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one (CID 13345218) is 5-hydroxy-8-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 5-hydroxy-8-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 5-hydroxy-8-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one is CC(C)(Cc1ccc(O)cc1)NCC(O)c1ccc(O)c2c1OCC(=O)N2.
What is the InChIKey of 5-hydroxy-8-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is RTMYEPMSIONNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-20(2,9-12-3-5-13(23)6-4-12)21-10-16(25)14-7-8-15(24)18-19(14)27-11-17(26)22-18/h3-8,16,21,23-25H,9-11H2,1-2H3,(H,22,26).
What are the key properties of 5-hydroxy-8-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one?
5-hydroxy-8-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 372.42 g/mol, XLogP of 2.07, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-8-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 13345218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).